The geometric structure of silicene nanosheet and the four vapors emitted from the pear fruit are adsorbed on pristine silicene sheet, which is studied by DFT method as implemented in the SIESTA code [1]}. In order to describe the weak dispersive interactions, we used van der Waals dispersion correction (vdW-DF) in accordance with GGA/PBE exchange-correlation functional as implemented in DFT method [2]}, [3]}. We kept the grid mesh cut-off as 400 eV during geometrical optimization. The convergence test for pristine silicene nanosheet is shown in figure REF . Besides, the Brillouin zone integration of silicene sheets is sampled with (\(15 \times 15 \times 1\) ) gamma centered Monkhorst-Pack \(k\) -grid [4]}. We calculated electron density, energy band gap structure, and DOS-spectrum of Si-NS using the SIESTA code. The electronic transfer between the target vapors and silicene sheets is studied using Bader-atoms-in molecules (BAIM) exploration [5]}. In addition, the full geometric relaxation is performed using the conjugate-gradient algorithm until the Hellmann-Feynman force was congregated to 0.01 eV/Å.
